3-diethoxyphosphorylbut-1-ene

C8H17O3P — CID 13357671

IUPAC3-diethoxyphosphorylbut-1-ene
SMILESC=CC(C)P(=O)(OCC)OCC
InChIInChI=1S/C8H17O3P/c1-5-8(4)12(9,10-6-2)11-7-3/h5,8H,1,6-7H2,2-4H3
InChIKeyAGYJQFKQDHBIEQ-UHFFFAOYSA-N
MW192.19 g/mol
LogP2.83
Rot. Bonds6

About 3-diethoxyphosphorylbut-1-ene

3-diethoxyphosphorylbut-1-ene (PubChem CID 13357671) has the molecular formula C8H17O3P and a molecular weight of 192.19 g/mol. Its IUPAC name is 3-diethoxyphosphorylbut-1-ene.

Molecular Properties

Compound Name3-diethoxyphosphorylbut-1-ene
PubChem CID13357671
Molecular FormulaC8H17O3P
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Name3-diethoxyphosphorylbut-1-ene
SMILESC=CC(C)P(=O)(OCC)OCC
InChIInChI=1S/C8H17O3P/c1-5-8(4)12(9,10-6-2)11-7-3/h5,8H,1,6-7H2,2-4H3
InChIKeyAGYJQFKQDHBIEQ-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylbut-1-ene?
The IUPAC name of 3-diethoxyphosphorylbut-1-ene (CID 13357671) is 3-diethoxyphosphorylbut-1-ene.
What is the SMILES notation for 3-diethoxyphosphorylbut-1-ene?
The canonical SMILES for 3-diethoxyphosphorylbut-1-ene is C=CC(C)P(=O)(OCC)OCC.
What is the InChIKey of 3-diethoxyphosphorylbut-1-ene?
The InChIKey is AGYJQFKQDHBIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O3P/c1-5-8(4)12(9,10-6-2)11-7-3/h5,8H,1,6-7H2,2-4H3.
What are the key properties of 3-diethoxyphosphorylbut-1-ene?
3-diethoxyphosphorylbut-1-ene has a molecular weight of 192.19 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylbut-1-ene is sourced from PubChem (CID 13357671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).